Canonical Smiles : CC1(C2CCC(C23CC1C(=CC3OC(=O)CCCCCCCC=CCCCCCCO)C(=O)O)C=O)CO
Inchi Key : CMGOQCBUXYBSQI-WOMQNFLFSA-N
IUPAC : (1S,2S,5S,6S,7R,10S)-2-formyl-10-[(Z)-16-hydroxyhexadec-9-enoyl]oxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
Pubchem ID : 101277336
Smiles : CC1(CO)C2CC3(C(C=O)CCC13)C(OC(=O)CCCCCCCC=CCCCCCCO)C=C2C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 532.34
Volume : 567.412
Density : 0.938
nHA : 7
nHD : 3
nRot : 19
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 17
Flexibility : 1.118
Stereo Centers : 6
TPSA : 121.13
logS : -3.629
logP: 4.411
logD7.4 : 2.596
ABSORPTION
Caco-2 Permeability : -5.184
MDCK Permeability : 0.0000659064
Pgp-inhibitor : 0.431
Pgp-substrate : 0.001
HIA : 0.518
F20% : 0.946
F30% : 0.966
DISTRIBUTION
PPB : 0.825667
VD : 0.467
BBB Penetration : 0.916
Fu : 0.0564779
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.02
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.214
CYP 2C9 substrate : 0.687
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.078
CYP 3A4 inhibitor : 0.476
CYP 3A4 substrate : 0.067
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MEDICINAL CHEMISTRY
QED : 0.094
SAscore : 5.902
Fsp : 0.774
MCE-18 : 73.2
NPscore : 1.846
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.312
DILI : 0.016
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.939
Skin Sensitization : 0.967
Carcinogencity : 0.128
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.807
Bioconcentration Factor : 0.401
IGC50 : 5.041
LC50FM : 5.813
LC50DM : 4.536
NR-AR : 0.325
NR-AR-LBD: 0.017
NR-AhR : 0.019
NR-Aromatase : 0.901
NR-ER : 0.085
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.968
SR-ARE : 0.603
SR-ATAD5 : 0.015
SR-HSE : 0.859
SR-MMP : 0.951
SR-p53 : 0.857
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.395
t1/2 : 0.568
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